N-(2,2-difluoroethyl)-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase ID: 792915
• Molecular Formular: C13H15F2NO2
• Molecular Mass: 255.2605064
• Monoisotopic Mass: 255.10708517
• SMILES: C(=O)(NCC(F)F)C1Cc2c(OCC1)cccc2
• Canonical SMILES: FC(CNC(=O)C1CCOc2c(C1)cccc2)F
• InChI: InChI=1S/C13H15F2NO2/c14-12(15)8-16-13(17)10-5-6-18-11-4-2-1-3-9(11)7-10/h1-4,10,12H,5-8H2,(H,16,17)
• InChIKey: FJHOTPRLBRPDMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,2-difluoroethyl)-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC Traditional name: N-(2,2-difluoroethyl)-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• Synonyms: N-(2,2-difluoroethyl)-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.614352
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8504138
• LogD (pH = 7.4): 1.8503906
• Log P: 1.850414
• Molar Refractivity: 62.552 cm^3
• Polarizability: 23.876444 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.86
• LOG S: -2.65
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3